4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine

C12H15N5 — CID 178027940

IUPAC4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine
SMILESC=C(C)c1cc(-n2ncnc2C(C)C)ncn1
InChIInChI=1S/C12H15N5/c1-8(2)10-5-11(14-6-13-10)17-12(9(3)4)15-7-16-17/h5-7,9H,1H2,2-4H3
InChIKeyDQHBYZOOFLMVRB-UHFFFAOYSA-N
MW229.29 g/mol
LogP2.21
Rot. Bonds3

About 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine

4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine (PubChem CID 178027940) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine.

Molecular Properties

Compound Name4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine
PubChem CID178027940
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine
SMILESC=C(C)c1cc(-n2ncnc2C(C)C)ncn1
InChIInChI=1S/C12H15N5/c1-8(2)10-5-11(14-6-13-10)17-12(9(3)4)15-7-16-17/h5-7,9H,1H2,2-4H3
InChIKeyDQHBYZOOFLMVRB-UHFFFAOYSA-N
XLogP2.21
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine?
The IUPAC name of 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine (CID 178027940) is 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine.
What is the SMILES notation for 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine?
The canonical SMILES for 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine is C=C(C)c1cc(-n2ncnc2C(C)C)ncn1.
What is the InChIKey of 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine?
The InChIKey is DQHBYZOOFLMVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-8(2)10-5-11(14-6-13-10)17-12(9(3)4)15-7-16-17/h5-7,9H,1H2,2-4H3.
What are the key properties of 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine?
4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine has a molecular weight of 229.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine is sourced from PubChem (CID 178027940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).